3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 26625
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)N1CCCCC1
• Canonical SMILES: Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2
• InChI: InChI=1S/C14H20N2OS/c15-13-12(10-6-2-3-7-11(10)18-13)14(17)16-8-4-1-5-9-16/h1-9,15H2
• InChIKey: NSQDUMFSCVOMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: 3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine; 3-(Piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-ylamine

Database IDs

• CAS Number: 331760-59-9
• MDL Number: MFCD00782119
• PubChem SID: 160989932
• PubChem CID: 806194

CALCULATED PROPERTIES

• Acid pKa: 19.949203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.47381
• LogD (pH = 7.4): 3.47381
• Log P: 3.47381
• Molar Refractivity: 75.4582 cm^3
• Polarizability: 27.922998 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false